NpCd(H3Pd)2
Alexandria ALEXAlex-ID: agm007458323 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_3070_spg2
Cd(HPd)2 H4Pd CdPd NpH3
2025-05-27 19:56:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007458323).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007458323
data_agm007458323
_cell_length_a 6.31041
_cell_length_b 6.31041
_cell_length_c 5.79285
_cell_angle_alpha 79.41906
_cell_angle_beta 100.58094
_cell_angle_gamma 72.86964
_cell_volume 209.64390
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np1 Np 0.17038 0.17038 0.25000 1.00000
Np2 Np 0.82962 0.82962 0.75000 1.00000
Cd1 Cd 0.64389 0.64389 0.25000 1.00000
Cd2 Cd 0.35611 0.35611 0.75000 1.00000
H1 H 0.56198 0.97285 0.37948 1.00000
H2 H 0.97285 0.56198 0.12052 1.00000
H3 H 0.43802 0.02715 0.62052 1.00000
H4 H 0.02715 0.43802 0.87948 1.00000
H5 H 0.84082 0.17000 0.44775 1.00000
H6 H 0.17000 0.84082 0.05225 1.00000
H7 H 0.15918 0.83000 0.55225 1.00000
H8 H 0.83000 0.15918 0.94775 1.00000
H9 H 0.43344 0.32269 0.10704 1.00000
H10 H 0.32269 0.43344 0.39296 1.00000
H11 H 0.56656 0.67731 0.89296 1.00000
H12 H 0.67731 0.56656 0.60704 1.00000
Pd1 Pd 0.90493 0.30499 0.67441 1.00000
Pd2 Pd 0.30499 0.90493 0.82559 1.00000
Pd3 Pd 0.09507 0.69501 0.32559 1.00000
Pd4 Pd 0.69501 0.09507 0.17441 1.00000
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